Results 271 to 280 of about 655,640 (396)

SMILES all around: structure to SMILES conversion for transition metal complexes. [PDF]

J Cheminform
Rasmussen MH, Strandgaard M, Seumer J, Hemmingsen LK, Frei A, Balcells D, Jensen JH.   +6 more
europepmc   +1 more source

Theoretical studies on the electronic structures and spectra of single silicon-doped SWCNTs

Open Chemistry, 2010
Gao Peng, Yu Yingying, Ni Zhangqin, Teng Qiwen   +3 more
doaj   +1 more source

The Spin–Spin Coupling Constants in Ethane, Methanol and Methylamine: A Comparison of DFT, MCSCF and CCSD Results [PDF]

, 2003
Magdalena Pecul, Trygve Helgaker
openalex   +1 more source

DFT Elucidation of Materials Properties [PDF]

Accounts of Chemical Research, 2014
Bredas, Jean-Luc, Houk, Kendall N.
openaire   +4 more sources

Tuning D‐Band Center of Vanadium in Constructing Lattice‐Matched Coherent Heterostructure for Enhanced Sodium Storage

Advanced Functional Materials, EarlyView.
The coherent heterostructure and the strong stress field at the heterointerface upshift the d‐band center of vanadium toward the Fermi level, which effectively lowers the Na+ diffusion barrier, facilitates charge transfer and accelerates reaction kinetics.
Xuexia Song, Jingjing Wang, Qinting Jiang, Ming Li, Ruixian Duan, Jun Li, Wenbin Li, Wei Xiao, Gaini Zhang, Chong Xie, Xueliang Sun, Xifei Li   +11 more
wiley   +1 more source

Unified differentiable learning of electric response. [PDF]

Nat Commun
Falletta S, Cepellotti A, Johansson A, Tan CW, Descoteaux ML, Musaelian A, Owen CJ, Kozinsky B.   +7 more
europepmc   +1 more source

A Clarke Transformation-Based DFT Phasor and Frequency Algorithm for Wide Frequency Range

IEEE Transactions on Smart Grid, 2018
L. Zhan, Yong Liu, Yilu Liu
semanticscholar   +1 more source

The effect of alloying on the H-atom adsorption on the (100) surfaces of Pd-Ag, Pd-Pt, Pd-Au, Pt-Ag, and Pt-Au. A theoretical study

Open Chemistry, 2011
Matczak Piotr, Romanowski Stanisław
doaj   +1 more source

DFT calculations on the electronic structure of CuTe2 and Cu7Te4 [PDF]

, 2003
Samir F. Matar, Richard Weihrich, D. Kurowski, Arno Pfitzner   +3 more
openalex   +1 more source

Supercompliant Lattice Boosts n‐type AgSbTe2 Thermoelectrics

Advanced Functional Materials, EarlyView.
The supercompliant lattice design enables the first realization of n‐type electrical transport in AgSbTe2 by overcoming intrinsic electron‐killer defects and exceeding the doping limits imposed by the conventional Hume–Rothery rule. Accordingly, the best performance n‐type Ag0.8Na0.3Sb0.6Bi0.4Te2 sample achieves a low κ of 0.27 W·m−1·K−1 that ...
Ruoyan Li, Shuai Han, Chunyu Zhang, Suyao Liu, Wen Yin, Yuanguang Xia, Pengfei Liu, Zhen‐Hua Ge, Dongyao Zhao, Bingchao Yang, Lulu Huang, Zhi Zhang, Yongsheng Zhang, Yuan Yu, Bangzhi Ge, Chongjian Zhou   +15 more
wiley   +1 more source